additional java tests

Author: tdudgeon

README.md

@@ -84,13 +84,20 @@ Run the Java image like this:
 
 The CLASSPATH environment variable is already defined to include the RDKit library. 
 You'll need to add your own classes and/or libraries to the CLASSPATH. 
-To do a simple test with the java image using a simple Java class that can be found in the java_src directory:
+To do a simple test with the java image using simple Java classes that can be found in the java_src directory first compile
+the classes like this:
 ```
-docker run -it --rm -v $PWD/java_src:/example:Z -u root informaticsmatters/rdkit-java-debian:<tag_name> sh -c 'cd /example && ./run.sh'
-RDKit version: 2018.03.1.dev1
+$ docker run -it --rm -v $PWD/java_src:/example:Z informaticsmatters/rdkit-build-debian:<tag_name> sh -c 'cd /example && ./compile.sh'
+```
+Then run like this:
+```
+$ docker run -it --rm -v $PWD/java_src:/example:Z informaticsmatters/rdkit-java-debian:<tag_name> sh -c 'cd /example && ./run.sh'
+RDKit version: 2020.09.3
 Read smiles: c1ccccc1 Number of atoms: 6
-RDKit version: 2020.03.1
-Mol: org.RDKit.RWMol@77459877
+RDKit version: 2020.09.3
+Mol: org.RDKit.RWMol@5b2133b1
+RDKit version: 2020.09.3
+MorganFP: 4294967295
 ```
 
 Javadocs are built into `/rdkit/Code/JavaWrappers/gmwrapper/doc`. Since the 2019_09 release a `javadocs.tgz` file is created in the 

java_src/compile.sh

@@ -0,0 +1,6 @@
+#!/bin/bash
+
+export CLASSPATH=.:$CLASSPATH
+
+javac foo/*.java
+

java_src/foo/MorganFP.java

@@ -0,0 +1,21 @@
+package foo;
+
+import org.RDKit.*;
+
+public class MorganFP {
+
+  public static void main(String[] args) {
+
+    System.loadLibrary("GraphMolWrap");
+    
+    System.out.println("RDKit version: " +  RDKFuncs.getRdkitVersion());
+    
+    String smiles = "Cc1ccccc1";
+    RWMol m = RWMol.MolFromSmiles(smiles);
+
+
+    SparseIntVectu32 fp = RDKFuncs.MorganFingerprintMol(m, 2);
+
+    System.out.println("MorganFP: " + fp.size());
+  }
+}

java_src/run.sh

@@ -5,3 +5,5 @@ export CLASSPATH=.:$CLASSPATH
 java foo/Example1
 
 java foo/Standardize
+
+java foo/MorganFP